Compound Detail
CHEMBL2113418
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Basic Information
| ChEMBL ID | CHEMBL2113418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAGCJFVAXVJDMA-XDPNNTCOSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
322.3
MW (Da)
-1.45
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | Ki | 6.85 | 6.48 | 142.0 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.66 | 6.66 | 218.0 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.38 | 6.38 | 420.0 | 1 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 6.26 | 6.26 | 550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 142.0 | nM | 6.85 | Inhibitory activity at Adenosine A1 receptor by inhibition of [3H]CHA binding to... | 9572897 |
| Adenosine receptor A2a | Ki | = | 218.0 | nM | 6.66 | Inhibitory activity at Adenosine A2A receptor by inhibition of [3H]-CGS- 21680 b... | 9572897 |
| Adenosine receptor A2a | Ki | = | 220.0 | nM | 6.66 | Displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine stria... | 15743197 |
| Adenosine receptor A3 | Ki | = | 420.0 | nM | 6.38 | Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical mem... | 15743197 |
| Adenosine receptor A3 | Ki | = | 550.0 | nM | 6.26 | Inhibitory activity against Adenosine A3 receptor by inhibiting specific [3H](R)... | 9572897 |
| Adenosine receptor A1 | Ki | = | 770.0 | nM | 6.11 | Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical m... | 15743197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9572897 | 10.1021/jm9707737 | Unchecked | 3 |
| 9572897 | 10.1021/jm9707737 | Adenosine receptor A1 | 1 |
| 9572897 | 10.1021/jm9707737 | Adenosine receptor A2a | 1 |
| 9572897 | 10.1021/jm9707737 | Adenosine receptor A3 | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptor A1 | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptor A2a | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptor A3 | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptors; A1 & A2a | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptors; A1 & A3 | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptors; A2a & A3 | 1 |
Data from ChEMBL 36 via Core Engine